PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Neotuberostemonol
PCNDIDN0045
Pubchem CID : 12067194
Molecular formula: C22H31NO5

Molecular weight : 389.500

Canonical SMILES : CCC1C2C(C(C(=O)O2)C)C3(CC(N4C3=C1CCCC4)C5CC(C(=O)O5)C)O

Synonymes : Neotuberostemonol

Structure
3D structure 2D structure
12067194
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H31NO5
Molecular weight (g/mol) : 389.500
Num. heavy atoms : 28
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.820
Num. rotatable bonds : 2
Num. H-bond acceptors : 6
Num. H-bond donors : 1
Molar Refractivity : 107.400
Plasma TPSA : 76.070

Lipophilicity

Log Po/w (iLOGP) : 3.060
Log Po/w (XLOGP3) : 2.200
Log Po/w (WLOGP) : 2.020
Log Po/w (MLOGP) : 2.420
Log Po/w (SILICOS-IT) : 2.140
Consensus Log Po/w : 2.370

Water Solubility

Log S (ESOL) : -3.510
Solubility : 1.21E-01 mg/ml; 3.10E-04 mol/l
Class : Soluble
Log S (Ali) : -3.430
Solubility : 1.44E-01 mg/ml; 3.70E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.730
Solubility : 7.25E-01 mg/ml; 1.86E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.715
BBB permeant : -0.254
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.932

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Alkaloids and derivatives
Class : Stemona alkaloids
Subclass : Stemoamide-type alkaloids
Parent Level 1 : Stichoneurine-type alkaloids